Sigma-Aldrich Structures API

openapi: 3.1.0
info:
  title: Sigma-Aldrich Product Search Pricing and Availability Structures API
  description: The Sigma-Aldrich Product Search API provides programmatic access to the Sigma-Aldrich product catalog — one of the largest collections of research chemicals, biochemicals, reagents, and laboratory supplies in the world. Researchers and LIMS systems can search products by catalog number, CAS number, product name, or chemical structure notation (SMILES/InChI) and retrieve detailed product information including specifications, safety data, pricing, and availability from global distribution centers.
  version: '1.0'
  contact:
    name: Sigma-Aldrich Customer Support
    url: https://www.sigmaaldrich.com/US/en/support/contact-us
  termsOfService: https://www.sigmaaldrich.com/US/en/terms-and-conditions
  license:
    name: Proprietary
    url: https://www.sigmaaldrich.com/US/en/terms-and-conditions
servers:
- url: https://api.sigmaaldrich.com/v1
  description: Sigma-Aldrich Production API
security:
- ApiKeyAuth: []
tags:
- name: Structures
  description: Chemical structure search using SMILES, InChI, or molecular formula notation for cheminformatics workflows.
paths:
  /structures/search:
    post:
      operationId: searchByStructure
      summary: Search by Chemical Structure
      description: Search for products by chemical structure using SMILES or InChI notation. Supports exact match, substructure search, and similarity search modes. Returns products containing or matching the specified chemical structure.
      tags:
      - Structures
      requestBody:
        required: true
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StructureSearchRequest'
      responses:
        '200':
          description: Structure search results returned successfully
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/ProductSearchResults'
        '400':
          description: Invalid structure notation
        '401':
          description: Invalid or missing API key
components:
  schemas:
    StructureSearchRequest:
      type: object
      required:
      - structure
      - searchType
      properties:
        structure:
          type: string
          description: Chemical structure in SMILES or InChI notation
        searchType:
          type: string
          enum:
          - exact
          - substructure
          - similarity
          description: Type of structure search to perform
        similarityThreshold:
          type: number
          minimum: 0
          maximum: 1
          default: 0.7
          description: Minimum similarity score for similarity searches (0-1)
        notation:
          type: string
          enum:
          - smiles
          - inchi
          default: smiles
          description: Chemical structure notation format
    Product:
      type: object
      properties:
        catalogNumber:
          type: string
          description: Sigma-Aldrich catalog number
        name:
          type: string
          description: Product name
        description:
          type: string
          description: Product description
        brand:
          type: string
          description: Sigma-Aldrich brand (Sigma, Aldrich, Fluka, Supelco)
        casNumber:
          type: string
          description: CAS Registry Number
        formula:
          type: string
          description: Molecular formula (e.g., C2H6O for ethanol)
        molecularWeight:
          type: number
          description: Molecular weight in g/mol
        smiles:
          type: string
          description: SMILES notation for the chemical structure
        inchi:
          type: string
          description: IUPAC International Chemical Identifier (InChI)
        purity:
          type: string
          description: Purity specification (e.g., ≥99.5%)
        grade:
          type: string
          description: Product grade (e.g., ACS reagent, BioReagent, HPLC Plus)
        synonyms:
          type: array
          items:
            type: string
          description: Alternative names for the product
        physicalState:
          type: string
          enum:
          - solid
          - liquid
          - gas
          description: Physical state at room temperature
        packagingOptions:
          type: array
          items:
            $ref: '#/components/schemas/PackagingOption'
    PackagingOption:
      type: object
      properties:
        packSize:
          type: string
          description: Package size (e.g., 100g, 500mL, 1kg)
        packagingType:
          type: string
          description: Container type (e.g., bottle, ampule, vial)
    ProductSearchResults:
      type: object
      properties:
        results:
          type: array
          items:
            $ref: '#/components/schemas/Product'
        total:
          type: integer
          description: Total number of matching products
        page:
          type: integer
        pageSize:
          type: integer
  securitySchemes:
    ApiKeyAuth:
      type: apiKey
      in: header
      name: x-api-key
      description: Sigma-Aldrich API key for authentication
externalDocs:
  description: Sigma-Aldrich Developer Portal
  url: https://www.sigmaaldrich.com/US/en/technical-documents/technical-article/chemistry/labware/sigma-aldrich-developer-portal